Molecule card · MolClass #14423

3189674

3189674: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14423
InChIKey: YALNSYFOTRLBKX-UHFFFAOYSA-N
Canonical SMILES: OCc1ccc(cc1)C=3CCN(Cc2cccc(c2)OC(F)(F)F)C(C=3)c4cccs4
Standard InChI: InChI=1S/C24H22F3NO2S/c25-24(26,27)30-21-4-1-3-18(13-21)15-28-11-10-20(14-22(28)23-5-2-12-31-23)19-8-6-17(16-29)7-9-19/h1-9,12-14,22,29H,10-11,15-16H2
Stored Murcko scaffold: s1cccc1C2C=C(c3ccccc3)CCN2Cc4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.879; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3189674